Fig. 4: Comparison of MO diagrams of ferrocene (FeCp2), 1-NMe2, and 2-NMe2.
From: From 18- to 20-electron ferrocene derivatives via ligand coordination
The calculations were carried out at the TPSSh-D4/def2-QZVPP//TPSS-D4/def2-TZVPP level of theory. Inset: canonical KS-MOs (isovalues are at 0.05–0.07 a.u.), blue lobes: positive phases, and red lobes: negative phases. For a detailed MO diagram and KS-MOs, please see Supplementary Figs. 65–67. HOMO highest occupied MO, LUMO lowest unoccupied MO, SOMO singly occupied MO, SOMO1–6 an MO at six energy levels below SOMO1, npy : nitrogen lone pair.
